ID: ALA490771

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CC[C@]1(C)C(C(C)=O)CC[C@@]23C[C@@H]4[C@@H](CC21)[C@@]4(C)C3

Standard InChI:  InChI=1S/C20H30O3/c1-12(21)13-5-8-20-10-15-14(19(15,3)11-20)9-16(20)18(13,2)7-6-17(22)23-4/h13-16H,5-11H2,1-4H3/t13?,14-,15-,16?,18-,19-,20+/m1/s1

Standard InChI Key:  YHMZNLLPIFLTSK-QOLHWYMLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: 3.05

References

1. McChesney JD, Clark AM, Silveira ER..  (1991)  Antimicrobial diterpenes of Croton sonderianus, 1. Hardwickic and 3,4-secotrachylobanoic acids.,  54  (6): [PMID:1812213] [10.1021/np50078a021]

Source

Source(1):

• Scientific Literature